4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

C33H38FNO5 — CID 170728363

IUPAC4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1
InChIInChI=1S/C33H38FNO5/c1-37-29-17-28(35-13-11-33(12-14-35)18-22(19-33)32(38-2)39-3)27(34)16-25(29)31-24-10-9-23(36)15-30(24)40-20-26(31)21-7-5-4-6-8-21/h4-10,15-17,22,26,31-32,36H,11-14,18-20H2,1-3H3
InChIKeyXOFNEZBJPWTYEU-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.46
Rot. Bonds7

About 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 170728363) has the molecular formula C33H38FNO5 and a molecular weight of 547.67 g/mol. Its IUPAC name is 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
PubChem CID170728363
Molecular FormulaC33H38FNO5
Molecular Weight547.67 g/mol
Exact Mass547.27
IUPAC Name4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1
InChIInChI=1S/C33H38FNO5/c1-37-29-17-28(35-13-11-33(12-14-35)18-22(19-33)32(38-2)39-3)27(34)16-25(29)31-24-10-9-23(36)15-30(24)40-20-26(31)21-7-5-4-6-8-21/h4-10,15-17,22,26,31-32,36H,11-14,18-20H2,1-3H3
InChIKeyXOFNEZBJPWTYEU-UHFFFAOYSA-N
XLogP6.46
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (CID 170728363) is 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is COc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1.
What is the InChIKey of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is XOFNEZBJPWTYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5/c1-37-29-17-28(35-13-11-33(12-14-35)18-22(19-33)32(38-2)39-3)27(34)16-25(29)31-24-10-9-23(36)15-30(24)40-20-26(31)21-7-5-4-6-8-21/h4-10,15-17,22,26,31-32,36H,11-14,18-20H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 547.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 170728363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).